Monte-Carlo Structure Factor (MCSQ) Calculation for Liquid Structure of H-bonded Molecular Liquids

摘要

The MCGR like technique, MCSQ has been developed in q-space where one begins with analytic expression of the function to be fitted with experimental data. Any geometrical structural model proposed for the system can be tested with more confidence. Like MCGR and RMC methods no knowledge of the interatomic potential is required and data from different sources can be used. The success of the method, however, depends on the accuracy of the experimental data.